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CAS Number: 32951-19-2
SMILES : CCC=CSC
CHEM : 1-methylsulfanylbut-1-ene
MOL FOR: C5 H10 S1
MOL WT : 102.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 123.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.75E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 874.8
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2346.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.59E-003 atm-m3/mole (4.65E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.014E-003 atm-m3/mole (2.040E+002 Pa-m3/mole)
VP: 13.1 mm Hg (source: MPBPVP)
WS: 875 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -0.727 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.207
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8073
Biowin2 (Non-Linear Model) : 0.9677
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2717 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9694 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4707
Biowin6 (MITI Non-Linear Model): 0.5252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2382
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4155
BioHC Half-Life (days) : 2.6033
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.63E+003 Pa (12.2 mm Hg)
Log Koa (Koawin est ): 3.207
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-009
Octanol/air (Koa) model: 3.95E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-008
Mackay model : 1.48E-007
Octanol/air (Koa) model: 3.16E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.2621 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.8621 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.891 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.07E-007 (Junge-Pankow, Mackay avg)
3.16E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 131.5 L/kg (MCI method)
Log Koc: 2.119 (MCI method)
Koc : 141.9 L/kg (Kow method)
Log Koc: 2.152 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.305 (BCF = 20.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2901 days (HL = 0.5127 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.447 (BCF = 27.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.447 (BAF = 27.98)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 0.00459 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.161 hours
Half-Life from Model Lake : 97.43 hours (4.06 days)
Removal In Wastewater Treatment:
Total removal: 65.01 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.66 percent
Total to Air: 63.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.72 3.92 1000
Water 49.6 208 1000
Soil 46.4 416 1000
Sediment 0.295 1.87e+003 0
Persistence Time: 101 hr